1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(3-methylphenoxymethyl)piperidine

• ChemBase编号: 687372
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C21H24N4O2/c1-15-6-3-8-18(12-15)27-14-17-7-4-10-24(13-17)20(26)19-16(2)23-21-22-9-5-11-25(19)21/h3,5-6,8-9,11-12,17H,4,7,10,13-14H2,1-2H3
• InChIKey: KEQFVWOCUMYVIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(3-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-(3-methylphenoxymethyl)piperidine
• 别名: 2-methyl-3-({3-[(3-methylphenoxy)methyl]-1-piperidinyl}carbonyl)imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.824373
• LogD (pH = 7.4): 1.8244478
• Log P: 1.8244487
• 摩尔折射率: 105.875 cm^3
• 极化性: 39.371822 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.22
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4